(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

C42H68N2O6 — CID 166625196

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one (PubChem CID 166625196) has the molecular formula C42H68N2O6 and a molecular weight of 697.01 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
• PubChem CID: 166625196
• Molecular Formula: C42H68N2O6
• Molecular Weight: 697.01 g/mol
• Exact Mass: 696.51
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
• SMILES: CCN1CCN(C(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC7C[C@@H](O)[C@@H](O)C(C)O7)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)CC1
• InChI: InChI=1S/C42H68N2O6/c1-10-43-19-21-44(22-20-43)36(48)39(6)16-15-38(5)17-18-41(8)27(28(38)25-39)23-30(46)35-40(7)13-12-32(37(3,4)31(40)11-14-42(35,41)9)50-33-24-29(45)34(47)26(2)49-33/h23,26,28-29,31-35,45,47H,10-22,24-25H2,1-9H3/t26?,28-,29+,31-,32-,33?,34-,35+,38+,39-,40-,41+,42+/m0/s1
• InChIKey: HTNHEHNKCDXQSE-SOQYWKLSSA-N
• XLogP: 6.37
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.01
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one (CID 166625196) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one is CCN1CCN(C(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC7C[C@@H](O)[C@@H](O)C(C)O7)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)CC1.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?

The InChIKey is HTNHEHNKCDXQSE-SOQYWKLSSA-N. The full InChI is InChI=1S/C42H68N2O6/c1-10-43-19-21-44(22-20-43)36(48)39(6)16-15-38(5)17-18-41(8)27(28(38)25-39)23-30(46)35-40(7)13-12-32(37(3,4)31(40)11-14-42(35,41)9)50-33-24-29(45)34(47)26(2)49-33/h23,26,28-29,31-35,45,47H,10-22,24-25H2,1-9H3/t26?,28-,29+,31-,32-,33?,34-,35+,38+,39-,40-,41+,42+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one has a molecular weight of 697.01 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(4-ethylpiperazine-1-carbonyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one is sourced from PubChem (CID 166625196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).